(5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

C13H18FNO3 — CID 155286359

IUPAC(5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
SMILESOc1ccc2c(c1O)CC[C@@H](NCCCF)[C@@H]2O
InChIInChI=1S/C13H18FNO3/c14-6-1-7-15-10-4-2-9-8(12(10)17)3-5-11(16)13(9)18/h3,5,10,12,15-18H,1-2,4,6-7H2/t10-,12-/m1/s1
InChIKeyAMFDGFCFAYFKCW-ZYHUDNBSSA-N
MW255.29 g/mol
LogP1.40
Rot. Bonds4

About (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

(5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol (PubChem CID 155286359) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol.

Molecular Properties

Compound Name(5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
PubChem CID155286359
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
SMILESOc1ccc2c(c1O)CC[C@@H](NCCCF)[C@@H]2O
InChIInChI=1S/C13H18FNO3/c14-6-1-7-15-10-4-2-9-8(12(10)17)3-5-11(16)13(9)18/h3,5,10,12,15-18H,1-2,4,6-7H2/t10-,12-/m1/s1
InChIKeyAMFDGFCFAYFKCW-ZYHUDNBSSA-N
XLogP1.40
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The IUPAC name of (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol (CID 155286359) is (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol.
What is the SMILES notation for (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The canonical SMILES for (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol is Oc1ccc2c(c1O)CC[C@@H](NCCCF)[C@@H]2O.
What is the InChIKey of (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The InChIKey is AMFDGFCFAYFKCW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18FNO3/c14-6-1-7-15-10-4-2-9-8(12(10)17)3-5-11(16)13(9)18/h3,5,10,12,15-18H,1-2,4,6-7H2/t10-,12-/m1/s1.
What are the key properties of (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
(5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol has a molecular weight of 255.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(3-fluoropropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol is sourced from PubChem (CID 155286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).